forte2.scf.scf_base
===================

.. py:module:: forte2.scf.scf_base




Module Contents
---------------

.. py:class:: SCFBase

   Bases: :py:obj:`abc.ABC`, :py:obj:`forte2.base_classes.mixins.SystemMixin`, :py:obj:`forte2.base_classes.mixins.MOsMixin`


   
   Abstract base class for SCF calculations.


   :Parameters:

       **charge** : int
           Charge of the system.

       **do_diis** : bool, optional, default=True
           Whether to perform DIIS acceleration.

       **diis_start** : int, optional, default=1
           Which iteration to start collecting DIIS error vectors.

       **diis_nvec** : int, optional, default=8
           How many DIIS error vectors to keep.

       **diis_min** : int, optional, default=2
           Minimum number of DIIS vectors to perform extrapolation.

       **e_tol** : float, optional, default=1e-9
           Energy convergence tolerance.

       **d_tol** : float, optional, default=1e-6
           RMS density change convergence tolerance.

       **maxiter** : int, optional, default=100
           Maximum iteration for SCF.

       **guess_type** : str, optional, default="minao"
           Initial guess type for the SCF calculation. Can be "minao" (SAP) or "hcore".

       **level_shift** : float, optional
           Level shift for the SCF calculation. If None, no level shift is applied.

       **level_shift_thresh** : float, optional, default=1e-5
           If energy change is below this threshold, level shift is turned off.

       **die_if_not_converged** : bool, optional, default=True
           Whether to raise an error if the SCF calculation does not converge.

   :Attributes:

       **C** : list[NDArray]
           The MO coefficients.

       **D** : list[NDArray]
           The density matrices.

       **E** : float
           The total energy of the system.

       **F** : list[NDArray]
           The Fock matrices.

       **eps** : list[NDArray]
           The orbital energies.






   :Raises:

       RuntimeError
           If the SCF calculation does not converge within the maximum number of iterations.







   ..
       !! processed by numpydoc !!

   .. py:attribute:: charge
      :type:  int


   .. py:attribute:: do_diis
      :type:  bool
      :value: True



   .. py:attribute:: diis_start
      :type:  int
      :value: 1



   .. py:attribute:: diis_nvec
      :type:  int
      :value: 8



   .. py:attribute:: diis_min
      :type:  int
      :value: 2



   .. py:attribute:: e_tol
      :type:  float
      :value: 1e-09



   .. py:attribute:: d_tol
      :type:  float
      :value: 1e-06



   .. py:attribute:: maxiter
      :type:  int
      :value: 100



   .. py:attribute:: guess_type
      :type:  str
      :value: 'minao'



   .. py:attribute:: level_shift
      :type:  float
      :value: None



   .. py:attribute:: level_shift_thresh
      :type:  float
      :value: 1e-05



   .. py:attribute:: die_if_not_converged
      :type:  bool
      :value: True



   .. py:attribute:: executed
      :type:  bool
      :value: False



   .. py:attribute:: converged
      :type:  bool
      :value: False



   .. py:method:: run()

      
      Run the SCF calculation.





      :Returns:

          **self** : SCFBase
              The SCF object.











      ..
          !! processed by numpydoc !!